Imiprothrin_RR_CONF123_gas

Title:	Imiprothrin_RR_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460455
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF123_gas
O	0.265988	0.831927	-0.893034
O	-0.762472	2.613026	0.003363
O	2.065122	0.724802	1.782945
O	3.388108	-0.046343	-2.510131
N	2.520295	0.620104	-0.468328
N	4.148461	-0.874365	-0.498441
C	-2.496685	0.285617	1.238243
C	-3.272112	1.037529	0.199056
C	-1.904113	0.516908	-0.144676
C	-2.885686	-1.139317	1.545662
C	-1.952377	1.031125	2.432898
C	-4.466558	0.464691	-0.474456
C	-0.779244	1.457135	-0.318482
C	-5.684098	0.406336	0.066155
C	-6.850443	-0.160070	-0.684549
C	-5.990196	0.903204	1.446122
C	1.506130	1.508480	-0.941986
C	2.678476	0.280269	0.853957
C	3.364343	-0.114269	-1.311054
C	3.777255	-0.763472	0.884784
C	5.059506	-1.869094	-0.997367
C	4.596294	-3.230455	-0.738034
C	4.214422	-4.342354	-0.500831
H	-3.300051	2.113257	0.355336
H	-1.853060	-0.367464	-0.771358
H	-2.035716	-1.687434	1.955616
H	-3.686933	-1.164599	2.287049
H	-3.240997	-1.674264	0.666134
H	-1.005714	0.601920	2.766117
H	-1.784635	2.086540	2.233302
H	-2.659046	0.958368	3.262196
H	-4.329335	0.090148	-1.484925
H	-7.641857	0.584395	-0.801394
H	-6.569673	-0.507303	-1.677982
H	-7.292980	-1.001512	-0.145778
H	-6.732260	1.704845	1.411883
H	-6.422714	0.108205	2.058422
H	-5.111759	1.284131	1.963161
H	1.739169	1.771121	-1.972682
H	1.485938	2.407241	-0.327571
H	4.603323	-0.431883	1.520012
H	3.392807	-1.704090	1.291718
H	6.046408	-1.728151	-0.546938
H	5.174968	-1.710422	-2.070352
H	3.870556	-5.329806	-0.306299

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.346664
O1	C17	1.413532
O2	C13	1.199979
O3	C18	1.198679
O4	C19	1.201235
N5	C17	1.429019
N5	C18	1.374390
N5	C19	1.400681
N6	C20	1.436455
N6	C21	1.438199
N6	C19	1.361223
C7	C10	1.508730
C7	C8	1.498856
C7	C9	1.522203
C7	C11	1.509720
C8	H24	1.087380
C8	C9	1.503536
C8	C12	1.486090
C9	H25	1.085104
C9	C13	1.476335
C10	H28	1.089029
C10	H26	1.091304
C10	H27	1.091921
C11	H30	1.087142
C11	H31	1.091975
C11	H29	1.091523
C12	C14	1.333443
C12	H32	1.086352
C14	C16	1.498293
C14	C15	1.498243
C15	H34	1.089179
C15	H35	1.092766
C15	H33	1.092802
C16	H36	1.092913
C16	H38	1.088157
C16	H37	1.092706
C17	H39	1.088863
C17	H40	1.088892
C18	C20	1.515804
C20	H42	1.094604
C20	H41	1.093551
C21	H44	1.090782
C21	H43	1.093950
C21	C22	1.461206
C22	C23	1.199338
C23	H45	1.063554

Total SCF energy

	Value	Units
Total Energy	-1071.51871540	Eh
Nuclear Repulsion	1913.06833533	Eh
Electronic Energy	-2984.58705073	Eh
One Electron Energy	-5258.22033541	Eh
Two Electron Energy	2273.63328467	Eh
Potential Energy	-2138.46422371	Eh
Kinetic Energy	1066.94550830	Eh
Virial Ratio	2.00428626
Dispersion correction	-0.021342394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.05889	35.53771	0.47881
y	-4.22613	2.92368	-1.30246
z	10.71728	-10.23493	0.48235
μ [Debye]			3.73421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5187154	Eh
Final Single Point Energy	-1071.5400578
Nuclear Repulsion	1913.06833533	Eh
Dispersion correction	-0.021342394	Eh

Report data

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